5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine

C11H15FN6S2 — CID 72877914

IUPAC5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
SMILESCc1nnc(SCCNc2ncc(F)c(N(C)C)n2)s1
InChIInChI=1S/C11H15FN6S2/c1-7-16-17-11(20-7)19-5-4-13-10-14-6-8(12)9(15-10)18(2)3/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyKKOKXGXFHKPDTI-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.05
Rot. Bonds6

About 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine

5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine (PubChem CID 72877914) has the molecular formula C11H15FN6S2 and a molecular weight of 314.42 g/mol. Its IUPAC name is 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
PubChem CID72877914
Molecular FormulaC11H15FN6S2
Molecular Weight314.42 g/mol
Exact Mass314.08
IUPAC Name5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
SMILESCc1nnc(SCCNc2ncc(F)c(N(C)C)n2)s1
InChIInChI=1S/C11H15FN6S2/c1-7-16-17-11(20-7)19-5-4-13-10-14-6-8(12)9(15-10)18(2)3/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyKKOKXGXFHKPDTI-UHFFFAOYSA-N
XLogP2.05
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine (CID 72877914) is 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine is Cc1nnc(SCCNc2ncc(F)c(N(C)C)n2)s1.
What is the InChIKey of 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is KKOKXGXFHKPDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN6S2/c1-7-16-17-11(20-7)19-5-4-13-10-14-6-8(12)9(15-10)18(2)3/h6H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 314.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72877914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).